FMO DATABASE

FMODB ID: 7G8JK

Calculation Name: 1BLE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1BLE

Chain ID: A

ChEMBL ID:

UniProt ID: P26380

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	161
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1601999.035422
FMO2-HF: Nuclear repulsion	1539187.919085
FMO2-HF: Total energy	-62811.116337
FMO2-MP2: Total energy	-62994.661181

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:2:MET)

Summations of interaction energy for fragment #1(A:2:MET)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-26.4	-9.588	10.25	-8.298	-18.765	-0.04

Interaction energy analysis for fragmet #1(A:2:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.052 / q_NPA : -0.022

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	4	ILE	0	-0.001	-0.003	3.489	-0.701	1.741	0.027	-0.839	-1.630	0.001
4	A	5	VAL	0	0.000	0.000	4.721	0.147	0.236	-0.001	-0.009	-0.079	0.000
5	A	6	LEU	0	-0.024	-0.015	7.912	0.051	0.051	0.000	0.000	0.000	0.000
6	A	7	ALA	0	0.018	0.026	9.020	0.288	0.288	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.826	0.928	10.844	-0.401	-0.401	0.000	0.000	0.000	0.000
8	A	9	ILE	0	-0.004	0.003	13.931	0.076	0.076	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.890	-0.973	16.595	0.241	0.241	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.808	-0.896	18.107	0.226	0.226	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.884	0.941	20.780	-0.160	-0.160	0.000	0.000	0.000	0.000
12	A	13	PHE	0	-0.004	-0.001	15.051	0.006	0.006	0.000	0.000	0.000	0.000
13	A	14	ILE	0	-0.006	0.019	14.727	0.026	0.026	0.000	0.000	0.000	0.000
14	A	15	HIS	0	0.035	0.026	18.486	-0.031	-0.031	0.000	0.000	0.000	0.000
15	A	16	GLY	0	-0.006	-0.011	21.567	0.001	0.001	0.000	0.000	0.000	0.000
16	A	17	GLN	0	0.003	-0.014	21.873	0.016	0.016	0.000	0.000	0.000	0.000
17	A	18	ILE	0	0.036	0.017	19.261	0.001	0.001	0.000	0.000	0.000	0.000
18	A	19	LEU	0	0.081	0.038	13.793	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	20	THR	0	0.021	0.001	15.858	0.030	0.030	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.909	0.954	17.275	-0.128	-0.128	0.000	0.000	0.000	0.000
21	A	22	TRP	0	0.018	0.003	13.999	-0.024	-0.024	0.000	0.000	0.000	0.000
22	A	23	ILE	0	0.008	0.004	12.198	-0.032	-0.032	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.886	0.934	13.740	-0.250	-0.250	0.000	0.000	0.000	0.000
24	A	25	VAL	0	-0.016	0.001	15.692	-0.026	-0.026	0.000	0.000	0.000	0.000
25	A	26	HIS	0	0.036	0.022	10.575	-0.068	-0.068	0.000	0.000	0.000	0.000
26	A	27	ALA	0	-0.059	-0.014	11.351	-0.055	-0.055	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.000	0.003	8.082	-0.054	-0.054	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.901	-0.943	6.826	0.106	0.106	0.000	0.000	0.000	0.000
29	A	30	ARG	1	0.858	0.901	3.850	-1.834	-1.503	0.004	-0.059	-0.277	0.000
30	A	31	ILE	0	0.033	0.032	7.530	0.273	0.273	0.000	0.000	0.000	0.000
31	A	32	ILE	0	-0.059	-0.036	3.883	-0.434	0.069	0.089	-0.126	-0.466	0.000
32	A	33	VAL	0	0.024	0.022	8.024	-0.028	-0.028	0.000	0.000	0.000	0.000
33	A	34	VAL	0	-0.027	-0.024	7.700	0.048	0.048	0.000	0.000	0.000	0.000
34	A	35	SER	0	0.009	-0.015	10.445	-0.104	-0.104	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.813	-0.918	13.822	0.232	0.232	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.867	-0.923	15.518	0.167	0.167	0.000	0.000	0.000	0.000
37	A	38	ILE	0	-0.026	-0.021	15.097	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.106	-0.052	13.163	0.007	0.007	0.000	0.000	0.000	0.000
39	A	40	GLN	0	-0.046	-0.022	15.054	-0.034	-0.034	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.851	-0.912	18.304	0.154	0.154	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.925	-0.969	19.758	0.147	0.147	0.000	0.000	0.000	0.000
42	A	43	MET	0	-0.033	-0.013	20.953	0.008	0.008	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.851	0.900	19.387	-0.235	-0.235	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.921	0.958	12.361	-0.335	-0.335	0.000	0.000	0.000	0.000
45	A	46	THR	0	-0.054	-0.035	16.930	0.042	0.042	0.000	0.000	0.000	0.000
46	A	47	LEU	0	0.035	0.010	18.828	0.020	0.020	0.000	0.000	0.000	0.000
47	A	48	ILE	0	-0.015	0.016	15.631	0.005	0.005	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.065	-0.046	12.456	0.031	0.031	0.000	0.000	0.000	0.000
49	A	50	SER	0	-0.036	-0.005	16.203	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	51	VAL	0	0.017	0.015	19.164	-0.025	-0.025	0.000	0.000	0.000	0.000
51	A	52	ALA	0	-0.017	-0.004	15.249	0.006	0.006	0.000	0.000	0.000	0.000
52	A	53	PRO	0	-0.017	-0.012	15.877	-0.034	-0.034	0.000	0.000	0.000	0.000
53	A	54	SER	0	0.057	0.022	16.400	0.032	0.032	0.000	0.000	0.000	0.000
54	A	55	ASN	0	-0.077	-0.044	16.466	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	56	VAL	0	-0.015	-0.010	11.706	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.919	0.984	9.134	-0.408	-0.408	0.000	0.000	0.000	0.000
57	A	58	ALA	0	0.071	0.031	10.319	0.187	0.187	0.000	0.000	0.000	0.000
58	A	59	SER	0	-0.055	-0.024	7.778	-0.133	-0.133	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.085	0.045	9.630	0.185	0.185	0.000	0.000	0.000	0.000
60	A	61	VAL	0	-0.085	-0.036	6.245	-0.174	-0.174	0.000	0.000	0.000	0.000
61	A	62	SER	0	0.110	0.057	9.616	0.047	0.047	0.000	0.000	0.000	0.000
62	A	63	VAL	0	0.036	0.009	9.434	0.082	0.082	0.000	0.000	0.000	0.000
63	A	64	SER	0	0.051	0.026	9.941	-0.055	-0.055	0.000	0.000	0.000	0.000
64	A	65	LYS	1	0.905	0.955	7.027	-0.083	-0.083	0.000	0.000	0.000	0.000
65	A	66	MET	0	0.035	0.031	2.903	-1.189	-1.218	1.816	-0.312	-1.474	0.001
66	A	67	ALA	0	0.053	0.041	5.010	-0.247	-0.193	-0.001	0.000	-0.053	0.000
67	A	68	LYS	1	0.913	0.953	6.770	-0.055	-0.055	0.000	0.000	0.000	0.000
68	A	69	ALA	0	-0.065	-0.053	2.843	-0.771	-0.393	0.151	-0.111	-0.419	0.000
69	A	70	PHE	0	0.033	-0.003	2.280	-6.587	-3.346	3.607	-2.303	-4.545	-0.014
70	A	71	HIS	1	0.912	0.964	2.984	-3.123	-1.995	0.450	-0.138	-1.440	-0.008
71	A	72	SER	0	-0.059	-0.014	4.782	0.658	0.763	-0.001	-0.006	-0.098	0.000
72	A	73	PRO	0	0.108	0.035	4.546	-1.180	-1.018	-0.001	-0.004	-0.157	0.000
73	A	74	ARG	1	0.885	0.964	6.522	0.618	0.618	0.000	0.000	0.000	0.000
74	A	75	TYR	0	-0.051	-0.047	2.327	0.120	0.659	2.291	-0.684	-2.146	0.000
75	A	76	GLU	-1	-0.859	-0.922	2.890	-3.430	-0.894	0.409	-1.207	-1.738	-0.009
76	A	77	GLY	0	0.009	0.010	2.899	-2.226	-1.177	0.110	-0.543	-0.616	0.001
77	A	78	VAL	0	-0.075	-0.033	2.401	-2.140	-0.543	0.559	-0.543	-1.614	-0.003
78	A	79	THR	0	0.046	0.043	3.162	-4.135	-2.344	0.354	-1.132	-1.014	-0.009
79	A	80	ALA	0	-0.052	-0.032	3.318	0.655	1.296	0.385	-0.227	-0.798	0.000
80	A	81	MET	0	0.009	0.024	4.872	-0.870	-0.854	-0.001	-0.009	-0.006	0.000
81	A	82	LEU	0	-0.016	-0.012	4.541	0.257	0.496	0.003	-0.046	-0.195	0.000
82	A	83	LEU	0	-0.010	-0.002	8.365	-0.356	-0.356	0.000	0.000	0.000	0.000
83	A	84	PHE	0	0.012	-0.007	9.523	0.105	0.105	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.729	-0.843	14.087	0.238	0.238	0.000	0.000	0.000	0.000
85	A	86	ASN	0	0.007	-0.017	17.121	-0.057	-0.057	0.000	0.000	0.000	0.000
86	A	87	PRO	0	0.075	0.022	16.902	0.039	0.039	0.000	0.000	0.000	0.000
87	A	88	SER	0	0.025	0.017	17.866	-0.029	-0.029	0.000	0.000	0.000	0.000
88	A	89	ASP	-1	-0.854	-0.907	14.138	0.241	0.241	0.000	0.000	0.000	0.000
89	A	90	ILE	0	-0.056	-0.024	12.813	0.031	0.031	0.000	0.000	0.000	0.000
90	A	91	VAL	0	0.017	0.013	13.671	-0.045	-0.045	0.000	0.000	0.000	0.000
91	A	92	SER	0	0.021	-0.007	15.087	-0.050	-0.050	0.000	0.000	0.000	0.000
92	A	93	LEU	0	-0.045	-0.031	7.846	0.016	0.016	0.000	0.000	0.000	0.000
93	A	94	ILE	0	0.009	0.005	10.914	-0.103	-0.103	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.896	-0.917	12.496	-0.151	-0.151	0.000	0.000	0.000	0.000
95	A	96	ALA	0	0.009	-0.003	11.357	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	97	GLY	0	-0.051	-0.025	10.746	-0.107	-0.107	0.000	0.000	0.000	0.000
97	A	98	VAL	0	-0.076	-0.032	5.479	-0.319	-0.319	0.000	0.000	0.000	0.000
98	A	99	PRO	0	-0.004	0.003	6.511	0.238	0.238	0.000	0.000	0.000	0.000
99	A	100	ILE	0	0.032	0.007	8.039	-0.164	-0.164	0.000	0.000	0.000	0.000
100	A	101	LYS	1	0.964	0.982	9.629	0.642	0.642	0.000	0.000	0.000	0.000
101	A	102	THR	0	-0.009	-0.004	12.407	0.041	0.041	0.000	0.000	0.000	0.000
102	A	103	VAL	0	0.049	0.026	12.736	0.032	0.032	0.000	0.000	0.000	0.000
103	A	104	ASN	0	-0.053	-0.027	14.675	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	105	VAL	0	0.017	-0.005	16.597	0.054	0.054	0.000	0.000	0.000	0.000
105	A	106	GLY	0	0.023	0.000	19.121	-0.020	-0.020	0.000	0.000	0.000	0.000
106	A	107	GLY	0	-0.007	-0.009	20.397	-0.023	-0.023	0.000	0.000	0.000	0.000
107	A	108	MET	0	-0.045	-0.008	21.399	0.020	0.020	0.000	0.000	0.000	0.000
108	A	109	ARG	1	0.848	0.917	23.768	-0.157	-0.157	0.000	0.000	0.000	0.000
109	A	110	PHE	0	0.037	0.004	26.713	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.805	-0.893	28.368	0.125	0.125	0.000	0.000	0.000	0.000
111	A	112	ASN	0	0.015	-0.009	31.738	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	113	HIS	0	-0.033	-0.008	28.931	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.784	0.896	24.667	-0.124	-0.124	0.000	0.000	0.000	0.000
114	A	115	ARG	1	0.971	0.984	30.993	-0.045	-0.045	0.000	0.000	0.000	0.000
115	A	116	GLN	0	-0.046	-0.027	30.777	0.007	0.007	0.000	0.000	0.000	0.000
116	A	117	ILE	0	-0.017	-0.008	28.602	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	118	THR	0	0.037	0.013	26.950	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	119	LYS	1	0.954	0.972	29.864	-0.074	-0.074	0.000	0.000	0.000	0.000
119	A	120	SER	0	-0.012	-0.008	25.606	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	121	VAL	0	0.015	0.029	23.715	0.014	0.014	0.000	0.000	0.000	0.000
121	A	122	SER	0	0.009	0.010	26.205	-0.018	-0.018	0.000	0.000	0.000	0.000
122	A	123	VAL	0	-0.013	0.005	25.385	0.012	0.012	0.000	0.000	0.000	0.000
123	A	124	THR	0	0.057	0.009	26.484	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	125	GLU	-1	-0.900	-0.966	28.275	0.037	0.037	0.000	0.000	0.000	0.000
125	A	126	GLN	0	-0.016	-0.017	22.573	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	127	ASP	-1	-0.774	-0.873	23.359	0.122	0.122	0.000	0.000	0.000	0.000
127	A	128	ILE	0	0.011	0.003	23.834	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.982	0.997	25.921	-0.029	-0.029	0.000	0.000	0.000	0.000
129	A	130	ALA	0	0.029	0.027	20.608	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	131	PHE	0	0.031	-0.005	20.368	0.000	0.000	0.000	0.000	0.000	0.000
131	A	132	GLU	-1	-0.821	-0.871	22.506	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	133	THR	0	-0.004	-0.015	20.154	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.024	-0.012	16.231	-0.017	-0.017	0.000	0.000	0.000	0.000
134	A	135	SER	0	-0.023	-0.006	19.072	-0.017	-0.017	0.000	0.000	0.000	0.000
135	A	136	ASP	-1	-0.939	-0.962	21.741	-0.050	-0.050	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.720	0.857	16.929	0.069	0.069	0.000	0.000	0.000	0.000
137	A	138	GLY	0	0.003	-0.002	17.642	-0.031	-0.031	0.000	0.000	0.000	0.000
138	A	139	VAL	0	-0.078	-0.026	14.633	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	140	LYS	1	0.892	0.943	16.983	0.045	0.045	0.000	0.000	0.000	0.000
140	A	141	LEU	0	0.017	-0.001	17.354	0.019	0.019	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.809	-0.884	18.455	0.018	0.018	0.000	0.000	0.000	0.000
142	A	143	LEU	0	-0.029	0.003	20.177	0.026	0.026	0.000	0.000	0.000	0.000
143	A	144	ARG	1	0.818	0.889	18.863	-0.065	-0.065	0.000	0.000	0.000	0.000
144	A	145	GLN	0	-0.006	-0.012	20.526	0.040	0.040	0.000	0.000	0.000	0.000
145	A	146	LEU	0	-0.052	-0.023	20.117	0.027	0.027	0.000	0.000	0.000	0.000
146	A	147	PRO	0	-0.007	-0.009	17.815	-0.014	-0.014	0.000	0.000	0.000	0.000
147	A	148	SER	0	-0.020	-0.018	20.061	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	149	ASP	-1	-0.773	-0.856	23.372	0.093	0.093	0.000	0.000	0.000	0.000
149	A	150	ALA	0	0.025	0.002	23.718	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	151	SER	0	-0.029	-0.026	21.511	0.005	0.005	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.906	-0.940	23.430	0.042	0.042	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.869	-0.944	23.750	0.006	0.006	0.000	0.000	0.000	0.000
153	A	154	PHE	0	0.016	-0.007	22.907	0.007	0.007	0.000	0.000	0.000	0.000
154	A	155	VAL	0	0.061	0.032	23.590	0.003	0.003	0.000	0.000	0.000	0.000
155	A	156	GLN	0	-0.025	-0.014	26.083	0.001	0.001	0.000	0.000	0.000	0.000
156	A	157	ILE	0	-0.023	-0.016	27.358	0.001	0.001	0.000	0.000	0.000	0.000
157	A	158	LEU	0	-0.017	-0.006	25.897	0.002	0.002	0.000	0.000	0.000	0.000
158	A	159	ARG	1	0.863	0.888	27.198	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	160	ASN	0	-0.055	-0.021	31.632	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	161	VAL	0	-0.033	-0.002	32.333	0.001	0.001	0.000	0.000	0.000	0.000
161	A	162	THR	0	-0.048	-0.016	31.943	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:MET)